GENERAL INFO

Title: 000295131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1299.45108905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5835 -4.8588 0.2396 5.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2843 -112.0452 -130.5913 -15.4456 0.9085 -1.0180

JOB |

Energies

Energy Value Units
SCF Done: -1299.45104954 Eh
Zero-point correction 0.269791 Eh
Thermal correction to Energy 0.288389 Eh
Thermal correction to Enthalpy 0.289333 Eh
Thermal correction to Gibbs Free Energy 0.219445 Eh
Sum of electronic and zero-point Energies -1299.181259 Eh
Sum of electronic and thermal Energies -1299.162661 Eh
Sum of electronic and thermal Enthalpies -1299.161717 Eh
Sum of electronic and thermal Free Energies -1299.231605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4101 -4.9527 0.0157 5.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8320 -112.0029 -130.6461 -16.5267 0.1147 -0.0045

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